tert-butyl N-[5-[4-[[2-[[benzyl-[3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentyl]amino]methyl]phenyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-N-[2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-oxoethyl]carbamate

C75H80N10O8S2 — CID 137466172

IUPACtert-butyl N-[5-[4-[[2-[[benzyl-[3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentyl]amino]methyl]phenyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-N-[2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-oxoethyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(NCC(=O)C4CC(N(Cc5ccccc5)Cc5ccccc5Cc5ccc(S(=O)(=O)n6ccc7nc(N(CC(=O)C8CC(N(Cc9ccccc9)Cc9ccccc9)CC8C)C(=O)OC(C)(C)C)cnc76)cc5)CC4C)cnc32)cc1
InChIInChI=1S/C75H80N10O8S2/c1-51-26-30-62(31-27-51)94(89,90)84-36-34-66-72(84)77-44-70(79-66)76-43-68(86)64-41-61(38-52(64)2)82(48-57-22-14-9-15-23-57)49-59-25-17-16-24-58(59)40-54-28-32-63(33-29-54)95(91,92)85-37-35-67-73(85)78-45-71(80-67)83(74(88)93-75(4,5)6)50-69(87)65-42-60(39-53(65)3)81(46-55-18-10-7-11-19-55)47-56-20-12-8-13-21-56/h7-37,44-45,52-53,60-61,64-65H,38-43,46-50H2,1-6H3,(H,76,79)
InChIKeyNPRHCKRBWRCREZ-UHFFFAOYSA-N
MW1313.66 g/mol
LogP13.08
Rot. Bonds24

About tert-butyl N-[5-[4-[[2-[[benzyl-[3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentyl]amino]methyl]phenyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-N-[2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-oxoethyl]carbamate

tert-butyl N-[5-[4-[[2-[[benzyl-[3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentyl]amino]methyl]phenyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-N-[2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-oxoethyl]carbamate (PubChem CID 137466172) has the molecular formula C75H80N10O8S2 and a molecular weight of 1313.66 g/mol. Its IUPAC name is tert-butyl N-[5-[4-[[2-[[benzyl-[3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentyl]amino]methyl]phenyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-N-[2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[4-[[2-[[benzyl-[3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentyl]amino]methyl]phenyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-N-[2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-oxoethyl]carbamate
PubChem CID137466172
Molecular FormulaC75H80N10O8S2
Molecular Weight1313.66 g/mol
Exact Mass1312.56
IUPAC Nametert-butyl N-[5-[4-[[2-[[benzyl-[3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentyl]amino]methyl]phenyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-N-[2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-oxoethyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(NCC(=O)C4CC(N(Cc5ccccc5)Cc5ccccc5Cc5ccc(S(=O)(=O)n6ccc7nc(N(CC(=O)C8CC(N(Cc9ccccc9)Cc9ccccc9)CC8C)C(=O)OC(C)(C)C)cnc76)cc5)CC4C)cnc32)cc1
InChIInChI=1S/C75H80N10O8S2/c1-51-26-30-62(31-27-51)94(89,90)84-36-34-66-72(84)77-44-70(79-66)76-43-68(86)64-41-61(38-52(64)2)82(48-57-22-14-9-15-23-57)49-59-25-17-16-24-58(59)40-54-28-32-63(33-29-54)95(91,92)85-37-35-67-73(85)78-45-71(80-67)83(74(88)93-75(4,5)6)50-69(87)65-42-60(39-53(65)3)81(46-55-18-10-7-11-19-55)47-56-20-12-8-13-21-56/h7-37,44-45,52-53,60-61,64-65H,38-43,46-50H2,1-6H3,(H,76,79)
InChIKeyNPRHCKRBWRCREZ-UHFFFAOYSA-N
XLogP13.08
TPSA211.89 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001313.66
LogP ≤ 513.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze tert-butyl N-[5-[4-[[2-[[benzyl-[3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentyl]amino]methyl]phenyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-N-[2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[4-[[2-[[benzyl-[3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentyl]amino]methyl]phenyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-N-[2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[5-[4-[[2-[[benzyl-[3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentyl]amino]methyl]phenyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-N-[2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-oxoethyl]carbamate (CID 137466172) is tert-butyl N-[5-[4-[[2-[[benzyl-[3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentyl]amino]methyl]phenyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-N-[2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[4-[[2-[[benzyl-[3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentyl]amino]methyl]phenyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-N-[2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[4-[[2-[[benzyl-[3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentyl]amino]methyl]phenyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-N-[2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-oxoethyl]carbamate is Cc1ccc(S(=O)(=O)n2ccc3nc(NCC(=O)C4CC(N(Cc5ccccc5)Cc5ccccc5Cc5ccc(S(=O)(=O)n6ccc7nc(N(CC(=O)C8CC(N(Cc9ccccc9)Cc9ccccc9)CC8C)C(=O)OC(C)(C)C)cnc76)cc5)CC4C)cnc32)cc1.
What is the InChIKey of tert-butyl N-[5-[4-[[2-[[benzyl-[3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentyl]amino]methyl]phenyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-N-[2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-oxoethyl]carbamate?
The InChIKey is NPRHCKRBWRCREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H80N10O8S2/c1-51-26-30-62(31-27-51)94(89,90)84-36-34-66-72(84)77-44-70(79-66)76-43-68(86)64-41-61(38-52(64)2)82(48-57-22-14-9-15-23-57)49-59-25-17-16-24-58(59)40-54-28-32-63(33-29-54)95(91,92)85-37-35-67-73(85)78-45-71(80-67)83(74(88)93-75(4,5)6)50-69(87)65-42-60(39-53(65)3)81(46-55-18-10-7-11-19-55)47-56-20-12-8-13-21-56/h7-37,44-45,52-53,60-61,64-65H,38-43,46-50H2,1-6H3,(H,76,79).
What are the key properties of tert-butyl N-[5-[4-[[2-[[benzyl-[3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentyl]amino]methyl]phenyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-N-[2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-oxoethyl]carbamate?
tert-butyl N-[5-[4-[[2-[[benzyl-[3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentyl]amino]methyl]phenyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-N-[2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-oxoethyl]carbamate has a molecular weight of 1313.66 g/mol, XLogP of 13.08, 24 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[4-[[2-[[benzyl-[3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentyl]amino]methyl]phenyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-N-[2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-oxoethyl]carbamate is sourced from PubChem (CID 137466172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).